CID 51674

72720-13-9

Structural Information

Molecular Formula
C11H23O4PS2
SMILES
CCCCCCOP(=O)(C)SCSCC(=O)OC
InChI
InChI=1S/C11H23O4PS2/c1-4-5-6-7-8-15-16(3,13)18-10-17-9-11(12)14-2/h4-10H2,1-3H3
InChIKey
GJCSDAQWOWULAW-UHFFFAOYSA-N
Compound name
methyl 2-[[hexoxy(methyl)phosphoryl]sulfanylmethylsulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.07755 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.08483 169.5
[M+Na]+ 337.06677 173.7
[M-H]- 313.07027 167.5
[M+NH4]+ 332.11137 185.1
[M+K]+ 353.04071 170.8
[M+H-H2O]+ 297.07481 160.5
[M+HCOO]- 359.07575 185.0
[M+CH3COO]- 373.09140 203.9
[M+Na-2H]- 335.05222 165.8
[M]+ 314.07700 179.2
[M]- 314.07810 179.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.